1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 720611
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C22H32N6O2/c1-4-27(5-2)22(30)21-16-28(25-24-21)15-19-7-6-12-26(14-19)13-18-8-10-20(11-9-18)23-17(3)29/h8-11,16,19H,4-7,12-15H2,1-3H3,(H,23,29)
• InChIKey: HIBHFLKKJFKFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-({1-[4-(acetylamino)benzyl]-3-piperidinyl}methyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1793861
• LogD (pH = 7.4): 0.4954492
• Log P: 1.9088358
• 摩尔折射率: 130.9613 cm^3
• 极化性: 44.556396 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6